Surface Energy of Curved Surface Based on Lennard-Jones Potential

• Published in: Nanomaterials (Basel, Switzerland) Vol. 11; no. 3; p. 686
• Main Authors: Wang, Dan, Hu, Zhili, Peng, Gang, Yin, Yajun
• Format: Journal Article
• Language: English
• Published: Switzerland MDPI AG 09-03-2021; MDPI
• Subjects: Atoms & subatomic particles; Curvature; curvatures; Energy; Equilibrium; Flat surfaces; geometrical effect; Geometry; Homogenization; Hypotheses; Lennard-Jones potential; Metals; Microelectromechanical systems; Nanoelectromechanical systems; Particle size; Research methodology; Simulation; Solids; Surface energy; Surface geometry; Surface properties; Wave height; geometrical effect; surface energy; curvatures; Lennard-Jones potential
• ISSN: 2079-4991; 2079-4991
• DOI: 10.3390/nano11030686

Although various phenomena have confirmed that surface geometry has an impact on surface energy at micro/nano scales, determining the surface energy on micro/nano curved surfaces remains a challenge. In this paper, based on Lennard-Jones (L-J) pair potential, we study the geometrical effect on surface energy with the homogenization hypothesis. The surface energy is expressed as a function of local principle curvatures. The accuracy of curvature-based surface energy is confirmed by comparing surface energy on flat surface with experimental results. Furthermore, the surface energy for spherical geometry is investigated and verified by the numerical experiment with errors within 5%. The results show that (i) the surface energy will decrease on a convex surface and increase on a concave surface with the increasing of scales, and tend to the value on flat surface; (ii) the effect of curvatures will be obvious and exceed 5% when spherical radius becomes smaller than 5 nm; (iii) the surface energy varies with curvatures on sinusoidal surfaces, and the normalized surface energy relates with the ratio of wave height to wavelength. The curvature-based surface energy offers new insights into the geometrical and scales effect at micro/nano scales, which provides a theoretical direction for designing NEMS/MEMS.